NPASS drugs

Drug Information

Drug ID:	NPD7220
Drug Name:
Molecular Formula:	C29H32ClN5O2
Canonical SMILES:	COc1ccc2c([nH]1)c(N=C1C=C(CN3CCCC3)C(=O)C(=C1)CN1CCCC1)c1c([nH]2)cc(cc1)Cl
Standard InCHI:	InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,32-33H,2-5,10-13,17-18H2,1H3
Standard InCHIKey:	YFYLPWJKCSESGB-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7220

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	232
0.1-0.2	2429
0.2-0.3	10427
0.3-0.4	12919
0.4-0.5	3169
0.5-0.6	1580
0.6-0.7	133
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7117	NPC301760
Remote Similarity	0.6951	NPC130251
Remote Similarity	0.6937	NPC53044
Remote Similarity	0.6886	NPC136002
Remote Similarity	0.6797	NPC313449
Remote Similarity	0.6707	NPC471574
Remote Similarity	0.6705	NPC122106
Remote Similarity	0.6667	NPC295021
Remote Similarity	0.6629	NPC293458
Remote Similarity	0.6627	NPC469537
Remote Similarity	0.6607	NPC471164
Remote Similarity	0.6584	NPC469949
Remote Similarity	0.6566	NPC325599
Remote Similarity	0.6552	NPC243756
Remote Similarity	0.6543	NPC209389
Remote Similarity	0.6538	NPC65080
Remote Similarity	0.6519	NPC103292
Remote Similarity	0.6519	NPC279527
Remote Similarity	0.6519	NPC214960
Remote Similarity	0.6514	NPC285381
Remote Similarity	0.6514	NPC117032
Remote Similarity	0.6481	NPC476950
Remote Similarity	0.6477	NPC281094
Remote Similarity	0.6461	NPC123241
Remote Similarity	0.6456	NPC279385
Remote Similarity	0.6456	NPC112373
Remote Similarity	0.6456	NPC258531
Remote Similarity	0.6456	NPC161956
Remote Similarity	0.6456	NPC179605
Remote Similarity	0.6446	NPC316104
Remote Similarity	0.6446	NPC162417
Remote Similarity	0.6446	NPC313352
Remote Similarity	0.6429	NPC296163
Remote Similarity	0.6424	NPC77294
Remote Similarity	0.6402	NPC9856
Remote Similarity	0.6392	NPC291962
Remote Similarity	0.6392	NPC177684
Remote Similarity	0.6374	NPC238499
Remote Similarity	0.6369	NPC192209
Remote Similarity	0.6364	NPC154602
Remote Similarity	0.6359	NPC472118
Remote Similarity	0.6354	NPC469741
Remote Similarity	0.6313	NPC476464
Remote Similarity	0.6313	NPC84317
Remote Similarity	0.6312	NPC257490
Remote Similarity	0.6304	NPC223595
Remote Similarity	0.6304	NPC224970
Remote Similarity	0.6304	NPC167724
Remote Similarity	0.6298	NPC68650
Remote Similarity	0.6289	NPC472112
Remote Similarity	0.628	NPC471663
Remote Similarity	0.6278	NPC61013
Remote Similarity	0.627	NPC471943
Remote Similarity	0.625	NPC307396
Remote Similarity	0.6243	NPC154478
Remote Similarity	0.6243	NPC475990
Remote Similarity	0.6243	NPC277157
Remote Similarity	0.6243	NPC193410
Remote Similarity	0.6222	NPC469536
Remote Similarity	0.6221	NPC186284
Remote Similarity	0.6221	NPC22082
Remote Similarity	0.6221	NPC2823
Remote Similarity	0.6216	NPC475248
Remote Similarity	0.6216	NPC63047
Remote Similarity	0.6213	NPC300299
Remote Similarity	0.6209	NPC248117
Remote Similarity	0.6193	NPC469740
Remote Similarity	0.619	NPC28848
Remote Similarity	0.619	NPC14325
Remote Similarity	0.6188	NPC477887
Remote Similarity	0.6188	NPC104345
Remote Similarity	0.6182	NPC478079
Remote Similarity	0.6173	NPC39818
Remote Similarity	0.6163	NPC207554
Remote Similarity	0.6154	NPC184437
Remote Similarity	0.6146	NPC471155
Remote Similarity	0.6142	NPC472113
Remote Similarity	0.6141	NPC21174
Remote Similarity	0.6141	NPC271797
Remote Similarity	0.6131	NPC207428
Remote Similarity	0.612	NPC27904
Remote Similarity	0.6119	NPC106118
Remote Similarity	0.6117	NPC161861
Remote Similarity	0.6117	NPC270241
Remote Similarity	0.6115	NPC187036
Remote Similarity	0.6114	NPC97584
Remote Similarity	0.6114	NPC258480
Remote Similarity	0.6111	NPC475915
Remote Similarity	0.6108	NPC472245
Remote Similarity	0.6105	NPC186669
Remote Similarity	0.6099	NPC222029
Remote Similarity	0.6098	NPC225400
Remote Similarity	0.6087	NPC472121
Remote Similarity	0.6087	NPC99632
Remote Similarity	0.6087	NPC282339
Remote Similarity	0.6071	NPC231382
Remote Similarity	0.6068	NPC472538
Remote Similarity	0.6068	NPC470786
Remote Similarity	0.6067	NPC237649
Remote Similarity	0.6067	NPC300596
Remote Similarity	0.6067	NPC109787
Remote Similarity	0.6066	NPC276085
Remote Similarity	0.6066	NPC36495
Remote Similarity	0.6066	NPC221786
Remote Similarity	0.6066	NPC474880
Remote Similarity	0.6062	NPC470205
Remote Similarity	0.6054	NPC8104
Remote Similarity	0.6051	NPC311858
Remote Similarity	0.6048	NPC150863
Remote Similarity	0.6045	NPC469735
Remote Similarity	0.6045	NPC470440
Remote Similarity	0.6044	NPC169586
Remote Similarity	0.6042	NPC91179
Remote Similarity	0.6042	NPC286994
Remote Similarity	0.6042	NPC73994
Remote Similarity	0.6037	NPC254698
Remote Similarity	0.6034	NPC473329
Remote Similarity	0.6033	NPC229173
Remote Similarity	0.6031	NPC21429
Remote Similarity	0.6029	NPC143977
Remote Similarity	0.6024	NPC250476
Remote Similarity	0.6023	NPC470822
Remote Similarity	0.602	NPC134657
Remote Similarity	0.6012	NPC83214
Remote Similarity	0.601	NPC121327
Remote Similarity	0.601	NPC276430
Remote Similarity	0.6	NPC164802
Remote Similarity	0.6	NPC206592
Remote Similarity	0.6	NPC469529
Remote Similarity	0.6	NPC133003
Remote Similarity	0.6	NPC476231
Remote Similarity	0.6	NPC469726
Remote Similarity	0.6	NPC66936
Remote Similarity	0.6	NPC329338
Remote Similarity	0.599	NPC473666
Remote Similarity	0.599	NPC102338
Remote Similarity	0.599	NPC63199
Remote Similarity	0.599	NPC196251
Remote Similarity	0.599	NPC12649
Remote Similarity	0.599	NPC111602
Remote Similarity	0.5988	NPC145754
Remote Similarity	0.5979	NPC117027
Remote Similarity	0.5977	NPC315051
Remote Similarity	0.5976	NPC268534
Remote Similarity	0.5969	NPC264482
Remote Similarity	0.5969	NPC66210
Remote Similarity	0.5969	NPC203202
Remote Similarity	0.5969	NPC17273
Remote Similarity	0.5969	NPC141612
Remote Similarity	0.5969	NPC135601
Remote Similarity	0.5968	NPC478182
Remote Similarity	0.5961	NPC74413
Remote Similarity	0.5961	NPC192674
Remote Similarity	0.5959	NPC16659
Remote Similarity	0.5955	NPC324445
Remote Similarity	0.5949	NPC467063
Remote Similarity	0.5946	NPC472102
Remote Similarity	0.5946	NPC309531
Remote Similarity	0.5941	NPC40364
Remote Similarity	0.5939	NPC328683
Remote Similarity	0.5939	NPC283130
Remote Similarity	0.5938	NPC284775
Remote Similarity	0.5938	NPC83774
Remote Similarity	0.5938	NPC14849
Remote Similarity	0.5938	NPC288232
Remote Similarity	0.5934	NPC471132
Remote Similarity	0.5931	NPC294909
Remote Similarity	0.5931	NPC312870
Remote Similarity	0.5931	NPC254240
Remote Similarity	0.5931	NPC128265
Remote Similarity	0.5931	NPC199851
Remote Similarity	0.593	NPC22476
Remote Similarity	0.593	NPC129909
Remote Similarity	0.5924	NPC113946
Remote Similarity	0.5922	NPC478186
Remote Similarity	0.592	NPC19692
Remote Similarity	0.592	NPC469560
Remote Similarity	0.592	NPC220151
Remote Similarity	0.5918	NPC308931
Remote Similarity	0.5918	NPC316141
Remote Similarity	0.5918	NPC99939
Remote Similarity	0.5917	NPC280807
Remote Similarity	0.5912	NPC314141
Remote Similarity	0.5907	NPC475094
Remote Similarity	0.5907	NPC6974
Remote Similarity	0.5907	NPC218594
Remote Similarity	0.5907	NPC182057
Remote Similarity	0.5907	NPC131450
Remote Similarity	0.5907	NPC147298
Remote Similarity	0.5907	NPC99043
Remote Similarity	0.5907	NPC265710
Remote Similarity	0.5904	NPC192533
Remote Similarity	0.5901	NPC313673
Remote Similarity	0.59	NPC472292
Remote Similarity	0.59	NPC47190
Remote Similarity	0.5897	NPC471785
Remote Similarity	0.5896	NPC471123
Remote Similarity	0.5896	NPC198988
Remote Similarity	0.5891	NPC472293
Remote Similarity	0.589	NPC226143

Drug Structure

NPD7220 OpenBabel08211711362D 39 44 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -4.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -5.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 35 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 29 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 31 2 3 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 29 36 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001508
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5485198
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.22
ALogP	-1.1704
MLogP	3.77
XLogP	3.61
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	69.2
RO5 Violation	0